tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid

C28H36F3N3O4 — CID 91217634

IUPACtert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)C1N[C@@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)C(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C28H36F3N3O4/c1-17(2)24-32-22(25(36)33(24)16-19-13-9-10-14-20(19)28(29,30)31)23(35)21(15-18-11-7-6-8-12-18)34(26(37)38)27(3,4)5/h6-14,17,21-24,32,35H,15-16H2,1-5H3,(H,37,38)/t21-,22-,23-,24?/m0/s1
InChIKeyLLLCXPZQCXSWAI-UYRQCKRZSA-N
MW535.61 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid

tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid (PubChem CID 91217634) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
PubChem CID91217634
Molecular FormulaC28H36F3N3O4
Molecular Weight535.61 g/mol
Exact Mass535.27
IUPAC Nametert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)C1N[C@@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)C(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C28H36F3N3O4/c1-17(2)24-32-22(25(36)33(24)16-19-13-9-10-14-20(19)28(29,30)31)23(35)21(15-18-11-7-6-8-12-18)34(26(37)38)27(3,4)5/h6-14,17,21-24,32,35H,15-16H2,1-5H3,(H,37,38)/t21-,22-,23-,24?/m0/s1
InChIKeyLLLCXPZQCXSWAI-UYRQCKRZSA-N
XLogP4.74
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
CID 140535858
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476
(5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one
CID 173383239
tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
CID 57463016
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
CID 16730782
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
(5S)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-propan-2-yl-3-(2-propan-2-yloxyethyl)imidazolidin-4-one
CID 57463046
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
[(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
CID 67333786
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid (CID 91217634) is tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid is CC(C)C1N[C@@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)C(=O)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is LLLCXPZQCXSWAI-UYRQCKRZSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-17(2)24-32-22(25(36)33(24)16-19-13-9-10-14-20(19)28(29,30)31)23(35)21(15-18-11-7-6-8-12-18)34(26(37)38)27(3,4)5/h6-14,17,21-24,32,35H,15-16H2,1-5H3,(H,37,38)/t21-,22-,23-,24?/m0/s1.
What are the key properties of tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 535.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 91217634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).